Abstract
The first principle modelling and experimental approach were used to investigate the role of oxide on ferrite formation. Ti2O3 was found to be effective in inducing ferrite formation owing to its lower cation vacancy energy. Al2O3 was inert in promoting the formation of ferrite because it has high cation and anion vacancy energies due to its strongest s–p bonding. There was no alteration of the lattice when ZrO2 doped with Mn because the radius of Mn2+ is almost the same as that of Zr4+. Therefore, a manganese depleted zone can be formed in the vicinity of ZrO2. The vacancy energy and electron densities of states were calculated by first principles, and the results were in good agreement with the experiments.
Acknowledgements
Authors gratefully acknowledge the support from the National Natural Science Foundation of China (grant no. 51401152) and Wuhan International Science and Technology Corporation Program (grant no. 2014030709020307).